/AAA AAA-H_cc_038_OptFreq

Title:	/AAA AAA-H_cc_038_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304291
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_cc_038_OptFreq
N	-2.618728	-1.409074	-0.114032
H	-1.865802	-2.021104	-0.463512
C	-2.128482	0.006380	-0.166001
H	-1.562560	0.112153	-1.087229
C	-3.303802	0.973919	-0.114698
C	-1.279079	0.131464	1.110848
H	-3.880526	0.830332	0.800566
H	-2.938630	1.999719	-0.127826
H	-3.954543	0.840678	-0.980880
O	-1.654151	-0.501205	2.085921
N	-0.205423	0.938796	1.130391
H	0.181536	1.075388	2.054614
C	0.411180	1.687611	0.037835
H	0.070858	1.256750	-0.901730
C	0.049461	3.166234	0.086619
C	1.949039	1.525176	0.107572
H	-1.031460	3.287588	0.011269
H	0.393698	3.613056	1.018130
H	0.522948	3.702876	-0.734822
O	2.636020	2.444656	0.475694
H	-2.764084	-1.614112	0.887374
H	-3.475189	-1.549159	-0.644422
N	2.552949	0.364164	-0.373063
H	3.554985	0.466178	-0.276654
C	2.113962	-1.026147	-0.222992
H	2.882983	-1.612358	-0.740089
C	2.015907	-1.546238	1.205574
C	0.857566	-1.293925	-1.040018
H	1.197708	-1.085646	1.754490
H	1.849518	-2.622730	1.197589
H	2.951542	-1.344860	1.727614
O	-0.034321	-2.021173	-0.672855
O	0.787743	-0.687771	-2.225097
H	1.568172	-0.124881	-2.342358

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.498850
N1	H21	1.032464
N1	H2	1.031317
N1	H22	1.017085
C3	C6	1.538660
C3	C5	1.523201
C3	H4	1.086332
C5	H9	1.091553
C5	H7	1.091300
C5	H8	1.088939
C6	N11	1.343467
C6	O10	1.221358
N11	C13	1.461028
N11	H12	1.011228
C13	C16	1.547985
C13	C15	1.523006
C13	H14	1.088229
C15	H17	1.090319
C15	H19	1.089468
C15	H18	1.088973
C16	N23	1.394154
C16	O20	1.205363
N23	C25	1.465672
N23	H24	1.011819
C25	C27	1.523453
C25	C28	1.522422
C25	H26	1.096552
C27	H31	1.090180
C27	H30	1.089304
C27	H29	1.087614
C28	O33	1.332933
C28	O32	1.207957
O33	H34	0.969363

Total SCF energy

	Value	Units
Total Energy	-819.33455143	Eh
Nuclear Repulsion	1285.76137482	Eh
Electronic Energy	-2105.09592626	Eh
One Electron Energy	-3651.52207550	Eh
Two Electron Energy	1546.42614924	Eh
Potential Energy	-1634.56968831	Eh
Kinetic Energy	815.23513688	Eh
Virial Ratio	2.00502851
Dispersion correction	-0.067115850	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.77330	5.78541	-1.98788
y	2.31591	-3.37449	-1.05858
z	-0.15181	-1.09307	-1.24487
μ [Debye]			6.54086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33455143	Eh
Final Single Point Energy	-819.40658757
Nuclear Repulsion	1285.76137482	Eh
Zero point vibrational energy	0.29450823	Eh
Dispersion correction	-0.067115850	Eh


Total enthalpy	-819.09208849	Eh
Final Gibbs free energy	-819.14908822	Eh

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